3-[2-[(5S)-9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C21H33N3O3S — CID 42396254

IUPAC3-[2-[(5S)-9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)CSC1=O)N1CC[C@]2(CCCN(CCC3CCCCC3)C2)C1
InChIInChI=1S/C21H33N3O3S/c25-18(13-24-19(26)14-28-20(24)27)23-12-9-21(16-23)8-4-10-22(15-21)11-7-17-5-2-1-3-6-17/h17H,1-16H2/t21-/m0/s1
InChIKeyBZZMJLLBHFUUKE-NRFANRHFSA-N
MW407.58 g/mol
LogP2.97
Rot. Bonds5

About 3-[2-[(5S)-9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione

3-[2-[(5S)-9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 42396254) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is 3-[2-[(5S)-9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[(5S)-9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
PubChem CID42396254
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC Name3-[2-[(5S)-9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)CSC1=O)N1CC[C@]2(CCCN(CCC3CCCCC3)C2)C1
InChIInChI=1S/C21H33N3O3S/c25-18(13-24-19(26)14-28-20(24)27)23-12-9-21(16-23)8-4-10-22(15-21)11-7-17-5-2-1-3-6-17/h17H,1-16H2/t21-/m0/s1
InChIKeyBZZMJLLBHFUUKE-NRFANRHFSA-N
XLogP2.97
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 3-[2-[(5S)-9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

[9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
CID 45201373
[(5R)-9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 42507900
[9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-(3-methylfuran-2-yl)methanone
CID 45216512
[9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 45209392
3H-benzimidazol-5-yl-[(5S)-9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 42197173
1-[3-[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-oxopropyl]azepan-2-one
CID 45201205
1-[(5R)-9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(2-methylimidazol-1-yl)propan-1-one
CID 42519327
(6R)-8-(2-cyclopentylacetyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97153831
2-(azepan-1-yl)-1-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 45182786
7-(2-cyclohexylethyl)-2-(2-methylsulfanylacetyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45226798
5-[9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decane-2-carbonyl]-2-methyl-1H-pyridin-4-one
CID 119058484
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[9-(cyclopropylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 45221534

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5S)-9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[2-[(5S)-9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 42396254) is 3-[2-[(5S)-9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[(5S)-9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[2-[(5S)-9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)CSC1=O)N1CC[C@]2(CCCN(CCC3CCCCC3)C2)C1.
What is the InChIKey of 3-[2-[(5S)-9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is BZZMJLLBHFUUKE-NRFANRHFSA-N. The full InChI is InChI=1S/C21H33N3O3S/c25-18(13-24-19(26)14-28-20(24)27)23-12-9-21(16-23)8-4-10-22(15-21)11-7-17-5-2-1-3-6-17/h17H,1-16H2/t21-/m0/s1.
What are the key properties of 3-[2-[(5S)-9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
3-[2-[(5S)-9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 407.58 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5S)-9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 42396254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).